Glycoside
...
GD129452

Name:
theonellamide a

Formula:
C76H102O28N16Br

Smiles:
CC(C=Cc1ccccc1)=CC(O)C1CC(O)=NC(CO)C(O)=NC2CN3C=C(CC(N=C(O)CC(O)CC(C(=O)O)N=C(O)C(O)CN=C(O)C(C(C)c4ccc(Br)cc4)N=C(O)C(C(O)C(=N)O)N=C(O)C(CC(=[NH2+])O)N=C2O)C(O)=NC(C(C)O)C(O)=NC(CO)C(O)=NC(Cc2ccccc2)C(O)=N1)N(C1OC(CO)C(O)C(O)C1O)C3

Aglycone:
CC(C=Cc1ccccc1)=CC(O)C1CC(O)=NC(CO)C(O)=NC2CN3C=C(CC(N=C(O)CC(O)CC(C(=O)O)N=C(O)C(O)CN=C(O)C(C(C)c4ccc(Br)cc4)N=C(O)C(C(O)C(=N)O)N=C(O)C(CC(=[NH2+])O)N=C2O)C(O)=NC(C(C)O)C(O)=NC(CO)C(O)=NC(Cc2ccccc2)C(O)=N1)NC3

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 44 RingCount: 7
HBD: 29 FractionCSP3: 0.49
AlogP: -0.67 Num_rotatable_bonds: 18
MolWt: 1767.64 Num_heavy_atoms: 121
TPSA: 756.52 NumAromaticRings: 3

Unique Aglycone
AD52440
Formula: C70H92O23N16Br

Smiles:
CC(C=Cc1ccccc1)=CC(O)C1CC(O)=NC(CO)C(O)=NC2CN3C=C(CC(N=C(O)CC(O)CC(C(=O)O)N=C(O)C(O)CN=C(O)C(C(C)c4ccc(Br)cc4)N=C(O)C(C(O)C(=N)O)N=C(O)C(CC(=[NH2+])O)N=C2O)C(O)=NC(C(C)O)C(O)=NC(CO)C(O)=NC(Cc2ccccc2)C(O)=N1)NC3
HBA: 39 RingCount: 6
HBD: 26 FractionCSP3: 0.44
AlogP: 1.81 Num_rotatable_bonds: 16
MolWt: 1605.5 Num_heavy_atoms: 110
TPSA: 675.16 NumAromaticRings: 3

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O